%chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF3/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization pyrifenox_E CONF3 water 0 1 Cl 0.2798872845 -0.6952161193 2.5175768530 Cl -4.4121981266 -1.0905453121 -0.0016595313 O 3.5789537218 -1.4739631157 0.0581984957 N 2.2357534821 -1.6079840001 0.2288307497 N 0.0151684651 3.4320014004 -2.1059676375 C 2.1158572242 0.4742809591 -1.1096233083 C 1.5577186878 -0.6803367206 -0.3187440059 C 0.0873795310 -0.8002165593 -0.1946132680 C 1.2777985331 1.7144575879 -0.9989144068 C -0.5822437236 -0.8331049741 1.0257616039 C -0.6826714794 -0.8419669894 -1.3552521260 C 0.9967072529 2.2982603221 0.2314114844 C 0.7548515932 2.3289297734 -2.1285667151 C -1.9644328305 -0.9279881447 1.0953916413 C -2.0616317356 -0.9351921816 -1.3158972921 C -2.6894666162 -0.9807685317 -0.0816286140 C 0.2211401062 3.4435594231 0.2725428841 C -0.2452945240 3.9716433591 -0.9215060779 C 4.2664899558 -2.4687209215 0.7965251302 H 3.1335084910 0.6872863153 -0.7785103964 H 2.1999580581 0.1757650611 -2.1596480060 H -0.1912216886 -0.8096890543 -2.3192508386 H 1.3783204587 1.8639074044 1.1480740635 H 0.9479651177 1.9021302734 -3.1075922171 H -2.4630594529 -0.9495631836 2.0542153238 H -2.6317016469 -0.9726388092 -2.2331894735 H -0.0188455129 3.9242950152 1.2106940495 H -0.8514598642 4.8696371274 -0.9193907724 H 3.9785956724 -3.4747434002 0.4859595969 H 4.1006241517 -2.3630617927 1.8704497572 H 5.3242430792 -2.3241533144 0.5870621061 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF3/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction pyrifenox_E CONF3 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF3/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum pyrifenox_E CONF3 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF3/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point pyrifenox_E CONF3 water 0 1